Entanglement in fermionic chains with interface defects

We study the ground‐state entanglement of two halves of a critical transverse Ising chain, separated by an interface defect. From the relation to a two‐dimensional Ising model with a defect line we obtain an exact expression for the continuously varying effective central charge which governs the asymptotic behaviour of the entanglement entropy. The result is relevant also for other fermionic chains.     

Bichromophoric behavior of nitrophenyl‐triazene anions: a resonance Raman spectroscopy investigation

Highly delocalized molecular frameworks with intense charge transfer transitions, known as push‐pull systems, are of central interest in many areas of chemistry, as is the case of nitrophenyl‐triazene derivatives. The 1,3‐bis(2‐nitrophenyl)triazene and 1,3‐bis(4‐nitrophenyl)triazene were investigated by electronic (UV‐Vis) and resonance Raman (RR) spectroscopies. The bichromophoric behavior of 1,3‐bis(4‐nitrophenyl)triazene anion opens the possibility of tuning with visible radiation, two distinct electronic states. The RR profiles of nitrophenyl‐triazene derivatives clearly show that the first allowed electronic state can be assigned to a charge transfer from the ring π system to the NO₂ moiety (ca 520 nm), while the second, as a charge transfer from N₃⁻ to the aromatic ring (ca 390 nm). In the para‐substituted derivative, a more efficient electron transfer and a greater energy separation between the two excited states are observed. Copyright © 2008 John Wiley & Sons, Ltd.     

Non-linear realizations of supersymmetry with off-shell central charges

We present a new class of non-linear realizations of the extended supersymmetry algebra with central charges. They were obtained by applying the technique of dimensional reduction by Legendre transformation to a non-linear realization without central charges in one higher dimension. As a result an off-shell central charge is obtained. The non-linear lagrangian is the same as in the case of vanishing central charge. On-shell the central charge vanishes so this non-linear realization differs from that without central charges only off-shell. We work in two dimensions and discuss its extension to higher dimensions.     

DFT studies of squarylium and core‐substituted squarylium dye derivatives: understanding the causes of the additional shorter wavelength absorption in the latter

Recent reports indicate that the core‐substituted squarylium (CSQ) dyes (obtained when one oxygen atom of the SQ moiety is replaced by an electron withdrawing group or sulfur) show bathochromic shift of the absorption maxima and an additional shorter wave length absorption in visible when compared to parent SQ dyes. To investigate this interesting property of these dyes which will be more suitable for applications in DSSC, a comparative study using computational techniques of some selected SQ and CSQ derivatives has been carried out. The effect of this core substitution on geometries is studied. The ground state charge distribution is analyzed by natural population analysis. It is noticed that the biradical character, which is normally large in SQ derivatives, is reduced in CSQ due to the substitution and the zwitterionic character is increased. The absorption maxima for both parent SQ and CSQ dyes obtained with TD‐DFT methods using various functional like B3LYP, M06‐2X and CAM‐B3LYP methods do not match the experimental results. However, results obtained using SAC‐CI method are better. Charge transfer (CT) data based on Mulliken charges of both ground and excited states is obtained from SAC/SAC‐CI studies. It is seen that on excitation substantial CT from the side groups to the central core is taking place in parent SQ molecules. In contrast, intense CT occurs from –X to side groups through central core in the case of CSQ molecules. This study will be helpful in designing and synthesizing new CSQ dyes which makes them suitable for solar cell applications. Copyright © 2012 John Wiley & Sons, Ltd.     

Theoretical investigations of the molecular conformation and reorganization energies in the organic diamines as hole‐transporting materials

Recently, organic diamine compounds have been widely used as hole‐transporting materials. In this work, DFT B3LYP method with the 6‐31G^* basis set was performed to investigate the influence of molecular conformation on the reorganization energy of a series of tetra(aryl)benzidine‐based hole‐transport materials. The results indicate that there are two types (i.e., ISB and BD/TPD) of geometric differences of the organic diamines with the relaxation processes. The reorganization energy of the ISB type is lower than that of the BD/TPD type. For the ISB type, the terminal phenyl moiety of the molecular framework plays an important role in determining the Marcus‐type reorganization energy and the central biphenyl moiety does not. A methyl group attached to a terminal phenyl can be used to tune the reorganization energy. According to the statistical analysis, four geometric parameters could affect the reorganization energy of the BD/TPD type. The conformation of either the central biphenyl or the terminal phenyl moiety of the BD/TPD type determines the Marcus‐type reorganization energy associated with the charge transport process at the molecular level. Presumably, this calculation can be employed to predict the electroluminescence (EL) character of the other organic diamines and to improve the design of new hole‐transporting materials in organic light‐emitting devices (OLEDs). Copyright © 2007 John Wiley & Sons, Ltd.     

Dynamics of One‐Dimensional Electrons With Broken Spin–Charge Separation

Spin–charge separation is known to be broken in many physically interesting one‐dimensional (1D) and quasi‐1D systems with spin–orbit interaction because of which spin and charge degrees of freedom are mixed in collective excitations. Mixed spin–charge modes carry an electric charge and therefore can be investigated by electrical means. We explore this possibility by studying the dynamic conductance of a 1D electron system with image‐potential‐induced spin–orbit interaction. The real part of the admittance reveals an oscillatory behavior versus frequency that reflects the collective excitation resonances for both modes at their respective transit frequencies. By analyzing the frequency dependence of the conductance the mode velocities can be found and their spin–charge structure can be determined quantitatively.     

Effective charge of a macroparticle in a non‐isothermal plasma within the Poisson–Boltzmann model

The electrostatic potential distribution around a charged, spherical, finite‐size macroparticle in a non‐isothermal plasma‐like medium is studied numerically within the Poisson–Boltzmann model. It is assumed that plasma consists of electrons and one species of singly charged ions. The effective charge of a macroparticle is calculated and its dependence on the electron to ion temperature ratio as well as on the particle radius and bare charge is considered. Numerical results for the effective charge in an isothermal plasma are compared with known analytical expressions.     

Push–pull hyperbranched molecules. A theoretical study

The electronic properties of the ground state, unrelaxed and relaxed first excited states of push–pull hyperbranched molecules bearing amino and nitro terminal groups have been studied at BB1K/cc‐pvdz//HF/6‐31g(d), TD‐BB1K/cc‐pvdz//HF/6‐31g(d) and TD‐BB1K/cc‐pvdz//CIS/6‐31g(d) levels of theory, respectively. It was demonstrated that dendritic architecture of push–pull molecules favours the charge transfer in the excited state compared to linear molecules. The possibility of adopting a plane conformation is an important condition for the charge transfer in an excited state. According to the calculations 1:1 ratio of donor and acceptor groups is another important precondition for the manifestation of strong charge separation in the excited state. In case of excess of nitro groups over the amino, some of the excitations participating in the S0 → S1 transition favour the charge transfer in the excited state in the opposite directions, thus decreasing the charge separation. Copyright © 2008 John Wiley & Sons, Ltd.     

Jet charge in high-energy nuclear collisions

The averaged jet charge characterizes the electric charge of the initiating parton and provides a powerful tool to distinguish quark jets from gluon jets.We predict,for the first time,the medium modification of the averaged jet charge in the heavy-ion collisions at the LHC,where jet productions in p+p collisions are simulated by PYTHIA6,and the parton energy loss in QGP is calculated with two Monte Carlo models of jet quenching:PYQUEN and JEWEL.We found that the distribution of averaged jet charge is significantly suppressed by initial state isospin effects due to the participation of neutrons with zero electric charge during nuclear collisions.The considerable enhancement of the averaged jet charge in central Pb+Pb collisions is observed relative to peripheral collisions,since the jet quenching effect is more pronounced in central collisions.The distinct feature of the averaged jet charge between quark and gluon jets,along with the sensitivity of medium modifications on the jet charge to flavor dependence of the parton energy loss,could be very useful to discriminate the energy loss pattern between quark and gluon jets in heavy-ion collisions.     

Isovector coupling channel and central properties of the charge density distribution in heavy spherical nuclei

The influence of the isovector coupling channel on the central depression parameter and the central value of the charge density distribution in heavy spherical nuclei was studied. The isovector coupling channel leads to about 50% increase of the central depression parameter, and weakens the dependency of both central depression parameter and central density on the asymmetry, impressively contributing to the semibubble form of the charge density distribution in heavy nuclei, and increasing the probability of larger nuclei with higher proton numbers and higher neutron-to-proton ratios stable.     

Electric Charging in Dielectric Barrier Discharges with Asymmetric Gamma‐Coefficients

A dielectric barrier discharge with different electrode surfaces is investigated and the dynamic evolution of surface charge on the dielectric surface is measured optically. It is found that the amount of surface charge after the positive and the negative half‐cycle are not equal, i.e. a bias charge emerges. To understand this phenomenon, the transfered charge per half‐cycle is estimated from the Paschen curve and the shape of the driving voltage waveform. It turns out that the charge bias is necessary to compensate for the asymmetry of the discharge conditions due to the different surfaces and hence is required for a balanced charge transfer in the steady state (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Beta functions and central charge of supersymmetric sigma models with torsion

We present a method for the computation of the renormalization group β-functions and the central charge in two-dimensional supersymmetric sigma models in a gravitational background. The two-loops results are exhibited. We use the Pauli-Villars regularization which preserves supersymmetry and permits an unambiguous treatment of the model with torsion. The central charge we derive for a general manifold is in agreement with the expression found on group manifolds.     

Charge densities of the neutron and proton

A model-independent analysis of the infinite-momentum-frame charge density of partons in the transverse plane is presented for the nucleon. We find that the neutron-parton charge density is negative at the center, so that the square of the transverse charge radius is positive, in contrast with many expectations. Additionally, the proton's central d quark charge density is larger than that of the u quark by about 30%. The proton (neutron) charge density has a long range positively (negatively) charged component.     

Charge‐transfer contributions in surface‐enhanced Raman scattering from Ag,Ag2S and Ag2Se substrates

The degree of charge‐transfer in Ag–4‐mercaptopyridine (Mpy) and Ag₂S–4‐Mpy systems is investigated by use of surface‐enhanced Raman spectroscopy (SERS). Ag₂S and Ag₂Se nanoparticles are prepared on the basis of the former formation of Ag nanoparticles to make the SERS analytical objects comparable. We utilize the intensity of the non‐totally symmetric modes (either b₁ or b₂) as compared with the totally symmetric a₁ modes to measure the degree of charge‐transfer. We find ~25% of charge‐transfer contribution for Ag–4‐Mpy, whereas 81 ~ 93% for Ag₂S–4‐Mpy. It means that the charge‐transfer resonance contribution dominates the overall enhancement in SERS of Ag₂S–4‐Mpy. Energy level diagram is applied to discuss the likely charge‐transfer transition between Ag, Ag₂S, Ag₂Se and 4‐Mpy. This article may point out the link among the three main resonance sources and could enable some insights into the electronic pathways available to the metal‐molecule and semiconductor‐molecule systems. Copyright © 2012 John Wiley & Sons, Ltd.     

Gravitational anomalies and entropy

A derivation of entropy from the expressions for two dimensional gravitation anomalies is given. Starting from the near horizon anomalous energy–momentum tensors corresponding to particular anomalies, the Virasoro algebra with central extension is obtained. The central charge is identified by comparing with the standard form of the algebra. Then the conserved charge in the ground state is computed. Finally, using the Cardy formula the entropy is obtained. Here both the vector and chiral theories are discussed.     

Optically detected magnetic resonance studies of luminescence‐quenching processes in π‐conjugated materials and organic light‐emitting devices

It is widely recognized that nonradiative quenching of excitons by other excitons and polarons become the dominant decay mechanism of these excitons at high excitation densities. These quenching processes cause the roll‐off in the efficiency of organic light‐emitting devices (OLEDs) and prevent lasing at high injection current densities. This review presents the optically‐detected magnetic resonance (ODMR) evidence for these photoluminescence‐ and electroluminescence‐quenching processes. And while it provides such evidence for quenching of singlet excitons by polarons and triplet excitons, it reveals the central role of the strongly spin‐dependent annihilation of triplet excitons by polarons, since under normal excitation conditions the steady‐state polaron and triplet exciton populations are 100–10⁴ times the singlet exciton population. In addition, it also suggests that quenching of singlet excitons by bipolarons, likely stabilized by a counterpolaron or countercharge at specific sites, may also be a significant quenching mechanism that also affects the charge transport properties.     

Tautomeric populations of the charged species of 1,12‐diamino‐3,6,9‐triazadodecane (SpmTrien) studied with computer simulations and cluster expansions

Correct net charge and protonation pattern in the polyamine backbone is one of the major factors that define the interactions of this class of compounds. 1,12‐diamino‐3,6,9‐triazadodecane (SpmTrien) is a isosteric charge deficient analogue of naturally occurring spermine (Spm) with different biological features. The tautomeric populations of each SpmTrien charge state were estimated with computer simulations, molecular dynamics (MD) and quantum mechanical calculations, and cluster expansions separately. In the computer simulations, tautomeric populations of each charge state were obtained by constrained least‐squares fitting the theoretically calculated (GIAO B3LYP/6‐311 + G**) ¹⁵ N NMR chemical shieldings of SpmTrien tautomers to the experimentally measured chemical shifts. Theoretical chemical shieldings were calculated for water complexes of SpmTrien obtained from MD simulations in explicit water. Both methods gave highly similar realistic results. SpmTrien has many major populations of tautomers at biologically relevant charge states of three (+3) and four (+4) thus enabling a large variety of structures for specific ionic interactions. Copyright © 2013 John Wiley & Sons, Ltd.     

Conservative Currents of Boundary Charges in AdS2 1 Gravity

The boundary charge which constitutes the Virasoro algebra in (2- 1)-dirnensional anti-de Sitter gravity is derived by Noether theorem and diffeomorphic invariance. It shows that the boundary charge under discussion recently exhausts all the available independent nontrivial charges. Therefore, for any specific spacetime, the state counting via the central charge of the Virasoro algebra is exact.``     

Central charges in the canonical realization of asymptotic symmetries: An example from three dimensional gravity

It is shown that the global charges of a gauge theory may yield a nontrivial central extension of the asymptotic symmetry algebra already at the classical level. This is done by studying three dimensional gravity with a negative cosmological constant. The asymptotic symmetry group in that case is eitherR×SO(2) or the pseudo-conformal group in two dimensions, depending on the boundary conditions adopted at spatial infinity. In the latter situation, a nontrivial central charge appears in the algebra of the canonical generators, which turns out to be just the Virasoro central charge.     

Conservative Currents of Boundary Charges in AdS2+1 Gravity

The boundary charge which constitutes the Virasoro algebra in (2+1)-dimensional anti-de Sitter gravity is derived by Noether theorem and diffeomorphic invariance. It shows that the boundary charge under discussion recently exhausts all the available independent nontrivial charges. Therefore, for any specific spacetime, the state counting via the central charge of the Virasoro algebra is exact.